2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium

C46H94N3O2+ — CID 85043126

IUPAC2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNCCCN)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H94N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50-45-46(44-49(3,4)41-40-48-39-37-38-47)51-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46,48H,5-18,23-45,47H2,1-4H3/q+1
InChIKeyKHNJHLQCOFLSFD-UHFFFAOYSA-N
MW721.28 g/mol
LogP12.48
Rot. Bonds43

About 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium

2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium (PubChem CID 85043126) has the molecular formula C46H94N3O2+ and a molecular weight of 721.28 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
PubChem CID85043126
Molecular FormulaC46H94N3O2+
Molecular Weight721.28 g/mol
Exact Mass720.73
IUPAC Name2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNCCCN)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H94N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50-45-46(44-49(3,4)41-40-48-39-37-38-47)51-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46,48H,5-18,23-45,47H2,1-4H3/q+1
InChIKeyKHNJHLQCOFLSFD-UHFFFAOYSA-N
XLogP12.48
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.28
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The IUPAC name of 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium (CID 85043126) is 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium.
What is the SMILES notation for 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The canonical SMILES for 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium is CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(C)CCNCCCN)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
The InChIKey is KHNJHLQCOFLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-50-45-46(44-49(3,4)41-40-48-39-37-38-47)51-43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46,48H,5-18,23-45,47H2,1-4H3/q+1.
What are the key properties of 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium?
2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium has a molecular weight of 721.28 g/mol, XLogP of 12.48, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)ethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium is sourced from PubChem (CID 85043126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).